ChemPhysChem

Cover image for Vol. 12 Issue 2

February 7, 2011

Volume 12, Issue 2

Pages 229–419

  1. Cover Picture

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Minireview
    7. Highlight
    8. Communications
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    1. Cover Picture: Control of Cross Relaxation of Multiple-Quantum Coherences Induced by Fast Chemical Exchange under Heteronuclear Double-Resonance Irradiation (ChemPhysChem 2/2011) (page 229)

      Dr. Simone Ulzega, Nicola Salvi, Takuya F. Segawa, Dr. Fabien Ferrage and Prof. Geoffrey Bodenhausen

      Version of Record online: 28 JAN 2011 | DOI: 10.1002/cphc.201190005

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      Heteronuclear double-resonance NMR offers novel insight into fast correlated chemical exchange in biomolecules. The method presented by S. Ulzega et al. on p. 333 allows determining the kinetics of correlated dynamic processes. This approach is supported by an analytical treatment of the contribution of correlated chemical exchange to relaxation (top of the picture), numerical simulations, and experimental results obtained on a mobile residue (Phe45) of human ubiquitin (bottom).

  2. Inside Cover

    1. Top of page
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    5. News
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    1. Inside Cover: Surface-Directed Spinodal Decomposition of Solvent-Quenched Organic Transistor Blends (ChemPhysChem 2/2011) (page 230)

      Dr. Jasper J. Michels

      Version of Record online: 28 JAN 2011 | DOI: 10.1002/cphc.201190006

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      The vertical phase segregation observed in semiconducting active blend layers of organic transistors are shown by J. J. Michels on p. 342 to form via surface-directed spinodal decomposition.

  3. Graphical Abstract

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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Minireview
    7. Highlight
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  4. News

    1. Top of page
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    1. Selectivity on a Small Scale (page 245)

      Version of Record online: 26 JAN 2011 | DOI: 10.1002/cphc.201100043

  5. Minireview

    1. Top of page
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    1. Thermodynamic Methods and Models to Study Flexible Metal–Organic Frameworks (pages 247–258)

      Dr. François-Xavier Coudert, Dr. Anne Boutin, Dr. Marie Jeffroy, Dr. Caroline Mellot-Draznieks and Prof. Dr. Alain H. Fuchs

      Version of Record online: 4 JAN 2011 | DOI: 10.1002/cphc.201000590

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      It's all about flexibility: Soft porous crystals exhibit eye-catching guest-induced structure transitions upon fluid adsorption. Methods and models based on thermodynamics try to rationalize and predict the complex behaviour of these flexible, nanoporous materials (see picture).

  6. Highlight

    1. Top of page
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    1. Light Gives Molecules the Chills (pages 259–261)

      Dr. Adela Marian and Prof. Dr. Bretislav Friedrich

      Version of Record online: 4 JAN 2011 | DOI: 10.1002/cphc.201000967

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      A Sisyphean task: Laser cooling of molecules is difficult, mainly due to their rich vibrational structure, typically requiring dozens of repumping lasers. However, a proof-of-principle experiment to laser cool SrF molecules has been done (see picture), showing that laser cooling of some molecules is possible with just three lasers, as Highlighted herein.

  7. Communications

    1. Top of page
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    1. Monodisperse Water-in-Water-in-Oil Emulsion Droplets (pages 263–266)

      Masahiro Yasukawa, Dr. Eiji Kamio and Prof. Tsutomu Ono

      Version of Record online: 18 JAN 2011 | DOI: 10.1002/cphc.201000905

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      A new type of double emulsion droplets is fabricated by combining the methods of microfluidic emulsification and macroscopic phase separation within individual aqueous droplets (see picture). This monodisperse double emulsion is promising for bioencapsulation in aqueous capsules and the release/absorption of aqueous solutes.

    2. Direct Evidence of Coexisting Horseshoe and Extended Helix Conformations of Membrane-Bound Alpha-Synuclein (pages 267–269)

      Marta Robotta, Patrick Braun, Dr. Bart van Rooijen, Prof. Dr. Vinod Subramaniam, Dr. Martina Huber and Dr. Malte Drescher

      Version of Record online: 14 DEC 2010 | DOI: 10.1002/cphc.201000815

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      Good luck! The physiologically relevant conformation of membrane-bound α-Synuclein (αS) can be either a horseshoe or an extended helix structure. Experimental data obtained by site-directed spin labeling in combination with pulsed electron paramagnetic resonance provide compelling evidence of the coexistence of the horseshoe structure and an extended helix of αS bound to a membrane surface, and potentially resolve the debate on the structure of membrane-bound αS.

    3. Exploring the Drug-Binding Site Sudlow I of Human Serum Albumin: The Role of Water and Trp214 in Molecular Recognition and Ligand Binding (pages 270–274)

      Dr. Osama K. Abou-Zied and Najla Al-Lawatia

      Version of Record online: 29 DEC 2010 | DOI: 10.1002/cphc.201000742

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      Choosy: Three hydroxyquinolines (HQs) are used as probes to reveal more details about the binding nature of one of the major drug-binding sites of human serum albumin (Sudlow I) and to unravel the local environment around the probes in the binding site. The results (see picture) indicate the existence of water in the binding site and that a selective interaction between HQs and Trp214 in the native state unmasks the tyrosine fluorescence.

    4. DNA Molecular Solvation in Neat Ionic Liquids (pages 275–277)

      Lena Cardoso and Dr. Nuno M. Micaelo

      Version of Record online: 22 DEC 2010 | DOI: 10.1002/cphc.201000645

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      DNA in ionic liquids: Room-temperature ionic liquids provide a molecular environment for biomolecular systems distinct from common molecular solvents such as water. The mechanism of DNA solvation and stabilization by RTIL cations and anions is described herein. The important role of anions and the hydrogen-bonding interactions of the cations with the DNA bases is stressed. The picture shows an example of such interactions.

    5. A Facile One-Step Solvothermal Synthesis of SnO2/Graphene Nanocomposite and Its Application as an Anode Material for Lithium-Ion Batteries (pages 278–281)

      Xiaodan Huang, Dr. Xufeng Zhou, Liang Zhou, Kun Qian, Prof. Yunhua Wang, Prof. Zhaoping Liu and Prof. Chengzhong Yu

      Version of Record online: 24 NOV 2010 | DOI: 10.1002/cphc.201000376

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      Spare capacity: A SnO2/graphene nanocomposite is fabricated by a novel solvothermal method (see picture). The nanocomposite exhibits a reversible lithium storage capacity of 838 mAh g−1 in the first cycle and improved cyclability as an anode material for lithium-ion batteries.

  8. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Minireview
    7. Highlight
    8. Communications
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    1. The Role of the Ethynyl Substituent on the π–π Stacking Affinity of Benzene: A Theoretical Study (pages 283–288)

      Xavier Lucas, Dr. David Quiñonero, Dr. Antonio Frontera and Prof. Dr. Pere M. Deyà

      Version of Record online: 22 DEC 2010 | DOI: 10.1002/cphc.201000891

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      The stacking affinity of the 1,3,5-triethynylbenzene dimer compared to benzene and 1,3,5-trifluorobenzene dimers is examined (see picture). The ethynyl substituent improves the stacking ability of the arene. This interesting behaviour has been studied by examining the energetics, geometries and electron charge density features of the complexes.

    2. C[BOND]H⋅⋅⋅π Interaction-Modulated Solid-State Packing and Carrier Mobility in Thienyl and Thieno[3,2-b]Thienyl End-Capped Distyrylarylene Derivatives (pages 289–294)

      Dr. Ye-Xin Li, Dr. Zuo-Qin Liang, Dr. He Xi, Dr. Lu-Lu Ma, Dr. Tao He, Dr. Chun-Xue Yuan and Prof. Xu-Tang Tao

      Version of Record online: 18 JAN 2011 | DOI: 10.1002/cphc.201000876

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      Structure–property relationship: The intensity of C[BOND]H⋅⋅⋅π intermolecular interactions exerts dramatic influences on the film morphology, optical and electronic properties of thienyl and thieno[3,2-b]thienyl end-capped distyrylarylene-based materials (see picture). Organic field-effect transistor properties of both materials are investigated.

    3. Stability and Dynamics of Cyclic Diguanylic Acid in Solution (pages 295–302)

      Lixian Zhang and Prof. Dr. Markus Meuwly

      Version of Record online: 14 JAN 2011 | DOI: 10.1002/cphc.201000692

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      Well coordinated: Despite its central role as a messenger in bacterial cell signaling, some fundamental properties of cyclic diguanylic acid (CDG) (see picture) are still poorly understood. The dynamics and stability of metal-free and Mg2+-bound CDG are determined by atomistic simulations, which show that the dimer (CDG)2 is slightly favored over the dissociated form (2 CDG), while the Mg2+ ion coordinated in the X-ray structure readily dissociates from (CDG)2 in solution and prefers water coordination.

    4. Spectral Diffusion of Single Molecules in a Hierarchical Energy Landscape (pages 303–312)

      Stefan Krause, Danny Kowerko, Richard Börner, Prof. Christian G. Hübner and Prof. Christian von Borczyskowski

      Version of Record online: 11 JAN 2011 | DOI: 10.1002/cphc.201000678

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      A hierarchy of energy barriers in a broad energy landscape is revealed by a single-molecule fluorescence spectroscopic study on spectral diffusion of a dipyridyl perylene diimide on a SiO2 surface (see picture). The diffusive processes are described by a model transcribed from spatial diffusion analytics and found to be closely correlated to fluorescence and excitation intensities.

    5. DFT/TDDFT Investigation of the Modulation of Photochromic Properties in an Organoboron-Based Diarylethene by Fluoride Ions (pages 313–321)

      Dr. Shujuan Liu, Shi Sun, Dr. Chuanming Wang, Prof. Qiang Zhao, Huibin Sun, Prof. Fuyou Li, Prof. Quli Fan and Prof. Wei Huang

      Version of Record online: 8 DEC 2010 | DOI: 10.1002/cphc.201000591

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      Photochromic material: The modulations of basic physical and chemical properties of a diarylethene compound (see picture) containing dimesitylboryl groups are investigated computationally. Chemical structures, thermal stabilities, frontier molecular orbital distributions, photophysical properties, and carrier-accepting and -transport abilities induced by the introduction of dimesitylboryl groups and the binding of fluoride ions are studied.

    6. Influence of Hydrogen Bonds and Nonspecific Interactions on the Spectral and Photophysical Properties of the Excited Singlet States of 4-Aminophthalimide in Amine Solution (pages 322–332)

      Prof. Andrzej Maciejewski, Dr. Ewa Krystkowiak, Prof. Jacek Koput and Dr. Krzysztof Dobek

      Version of Record online: 25 NOV 2010 | DOI: 10.1002/cphc.201000546

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      The hydrogen-bond (see picture) and nonspecific interaction energies for 4-aminophthalimide (4-AP) in the ground electronic and excited singlet states are determined using ab initio computational methods. The theoretical results are necessary to explain the spectral and unusual photophysical properties of this molecule in amine solutions.

    7. Control of Cross Relaxation of Multiple-Quantum Coherences Induced by Fast Chemical Exchange under Heteronuclear Double-Resonance Irradiation (pages 333–341)

      Dr. Simone Ulzega, Nicola Salvi, Takuya F. Segawa, Dr. Fabien Ferrage and Prof. Geoffrey Bodenhausen

      Version of Record online: 29 DEC 2010 | DOI: 10.1002/cphc.201000699

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      Exchange rates: An analytical model is developed to describe the partial quenching of the contribution of chemical exchange to the multiple-quantum (MQ) cross-relaxation rate equation image by radio-frequency (RF) fields during a heteronuclear double resonance WALTZ-32 pulse sequence in a two-spin system (I and S=1/2, see picture) undergoing fast correlated chemical exchange.

    8. Surface-Directed Spinodal Decomposition of Solvent-Quenched Organic Transistor Blends (pages 342–348)

      Dr. Jasper J. Michels

      Version of Record online: 29 DEC 2010 | DOI: 10.1002/cphc.201000873

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      Demixing: The reported vertical phase separation in solvent-quenched solution-cast 1:1 blends of poly(α-methylstyrene) and the molecular semiconductor TIPS-pentacene is modeled by diffuse interface theory (see picture). Liquid phase demixing occurs via spinodal decomposition, whereby small differences in substrate–and air–interface interaction between the phases can already lead to a surface-directed stratification into the experimentally observed trilayer phase morphology.

    9. High-Performance Oxygen Sensors Based on EuIII Complex/Polystyrene Composite Nanofibrous Membranes Prepared by Electrospinning (pages 349–355)

      Dr. Yinghui Wang , Prof. Bin Li, Liming Zhang, Qinghui Zuo , Peng Li , Dr. Jun Zhang and Prof. Zhongmin Su

      Version of Record online: 11 JAN 2011 | DOI: 10.1002/cphc.201000884

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      Optical oxygen sensors based on EuIII complex/polystyrene (PS) composite nanofibrous membranes (see picture) are prepared by electrospinning. Sensitivities of up to 3.38 as well as short response and recovery times (t[DOWNWARDS ARROW]=5.0 and t[UPWARDS ARROW]=8.0 s) are obtained, and are the best values reported for oxygen sensors based on EuIII complexes.

    10. Toward a Complete Understanding of the Vinyl Fluoride Spectrum in the Atmospheric Region (pages 356–363)

      Dr. Nicola Tasinato, Prof. Paolo Stoppa, Dr. Andrea Pietropolli Charmet, Prof. Santi Giorgianni, Dr. Giovanni Buffa and Prof. Alberto Gambi

      Version of Record online: 20 JAN 2011 | DOI: 10.1002/cphc.201000859

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      Important collisions: An experimental and theoretical study of the ro-vibrational dynamics of vinyl fluoride is presented—from energy levels, to transition moments, to broadening coefficients—which demonstrates the relevance of collisionally induced population transfers between the rotational levels (see picture).

    11. Thermomorphic Behavior of the Ionic Liquids [C4mim][FeCl4] and [C12mim][FeCl4] (pages 364–368)

      Zai-Lai Xie and Andreas Taubert

      Version of Record online: 29 DEC 2010 | DOI: 10.1002/cphc.201000808

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      Turning up the heat: The thermally induced demixing of ILs from water is described (see picture). [C4mim][FeCl4] and [C12mim][FeCl4] are the first examples of thermomorphism in a metal-containing IL. The study is the first account of lower critical solution temperature thermomorphic behavior in a metal-containing IL, which could be useful, for example, for process development.

    12. Spontaneous Formation of Biocompatible Vesicles in Aqueous Mixtures of Amino Acid-Based Cationic Surfactants and SDS/SDBS (pages 369–378)

      Anshupriya Shome, Tanmoy Kar and Dr. Prasanta K. Das

      Version of Record online: 15 DEC 2010 | DOI: 10.1002/cphc.201000708

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      Opposites attract: Biocompatible vesicles are formed spontaneously from cationic amino acid-based and anionic surfactants. Vesicles containing aromatic amino acid-based surfactants are utilized in the synthesis of gold nanoparticles (GNPs) inside the vesicles without the use of an external reducing agent (see picture). The GNP-containing vesicles are nontoxic toward mammalian cells. SDS=sodium dodecyl sulfate, SDBS=sodium dodecylbenzene sulfonate.

    13. Chemical Shift Tensors in Isomers of Adenine: Relation to Aromaticity of Purine Rings? (pages 379–388)

      Dr. Kateřina Maliňáková, Lucie Novosadová, Matej Pipíška and Prof. Dr. Radek Marek

      Version of Record online: 14 DEC 2010 | DOI: 10.1002/cphc.201000657

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      Is there any relation? Substantial differences in the orientations of the in-plane principal components of the NMR chemical shift tensors for bridgehead carbon atoms between N3 and N9 isomers of adenine are observed (see picture). At the same time, the degree of aromaticity of the purine rings is also different according to the spatial distribution of the iso-nucleus-independent chemical shift values.

    14. Head-to-Tail Intermolecular Hydrogen Bonding of OH and NH Groups with Fluoride (pages 389–396)

      Pichandi Ashokkumar, Prof. Dr. Vayalakkavoor T. Ramakrishnan and Prof. Dr. Perumal Ramamurthy

      Version of Record online: 20 JAN 2011 | DOI: 10.1002/cphc.201000463

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      Intermolecular interactions: The interactions of anions with acridinedione compounds linked to OH (1) and NH (2) groups—and to a combination of these (3)—are studied by optical and 1H NMR spectroscopy. Receptor 3, having both OH and NH groups, shows head-to-tail intermolecular hydrogen bonding of these groups with F. The absence of head-to-head and tail-to-tail intermolecular H bonds in 1 and 2 proves that the different acidity of the protons leads to H bonding prior to deprotonation.

    15. Restriction of Photoinduced Twisted Intramolecular Charge Transfer (pages 397–404)

      Dr. Yan Qian, Min-Min Cai, Dr. Ling-Hai Xie, Prof. Guo-Qiang Yang, Prof. Shi-Kang Wu and Prof. Wei Huang

      Version of Record online: 12 NOV 2010 | DOI: 10.1002/cphc.201000457

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      The restriction of geometrical distortion induced by aggregation effectively prohibits the formation of the nonemissive photoinduced twisted intramolecular charge transfer (TICT) excited state of 2-hydroxybenzothiazole-based compounds and hence greatly contributes to the enhanced emission of their aggregates (see schematic).

    16. X-Ray Near-Edge Absorption Study of Temperature-Induced Low-Spin-to-High-Spin Change in Metallo-Supramolecular Assemblies (pages 405–410)

      Dr. Bahia Arezki, Dr. Guntram Schwarz, Dr. Yves Bodenthin, Dr. Dirk Luetzenkirchen-Hecht, Dr. Christian Markert, Dr. Ralph Wagner, Prof. Ronald Frahm, Prof. Dirk G. Kurth and Prof. Ullrich Pietsch

      Version of Record online: 22 DEC 2010 | DOI: 10.1002/cphc.201000428

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      Spin doctor: X-ray absorption near the iron K edge is used to investigate the characteristics of temperature-induced low-spin-to-high-spin change (SC) in metallo-supramolecular polyelectrolyte amphiphile complexes (PAC) containing FeN6 octahedra attached to two or six amphiphilic molecules (see picture). A uniaxial deformation of the FeN6 octahedron in PAC that accompanies the structural phase transition previously predicted as being responsible of the thermally induced change from the LS to the HS state is observed.

    17. Direct Electron Transfer of Hemoglobin and Myoglobin at the Bare Glassy Carbon Electrode in an Aqueous BMI.BF4 Ionic-Liquid Mixture (pages 411–418)

      Gabriel Loget, Dr. Soizic Chevance, Dr. Cyril Poriel, Dr. Gérard Simonneaux, Dr. Corinne Lagrost and Dr. Joëlle Rault-Berthelot

      Version of Record online: 26 JAN 2011 | DOI: 10.1002/cphc.201000779

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      Fast electron transfer is achieved between a bare glassy carbon electrode and freely diffusing heme proteins in an aqueous 1-butyl-3-methyl imidazolium tetrafluoroborate (BMI.BF4) ionic-liquid mixture (see picture).

  9. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Minireview
    7. Highlight
    8. Communications
    9. Articles
    10. Preview
    1. Preview: ChemPhysChem 3/2011 (page 419)

      Version of Record online: 28 JAN 2011 | DOI: 10.1002/cphc.201190009

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